@apollo

Mn2NiSb (requested SG: Fm-3m #225, calculated: Fm-3m #225, optimized: 406 steps, cell relaxed, symmetry refined)

Mn2NiGa (requested SG: Fm-3m #225, calculated: Fm-3m #225, optimized: 405 steps, cell relaxed, symmetry refined)

Mn2NiSn (requested SG: Fm-3m #225, calculated: Fm-3m #225, optimized: 400 steps, cell relaxed, symmetry refined)

Mn2NiGe (requested SG: Fm-3m #225, calculated: Fm-3m #225, optimized: 404 steps, cell relaxed, symmetry refined)

Ni2MnSn (requested SG: Fm-3m #225, calculated: Fm-3m #225, optimized: 404 steps, cell relaxed, symmetry refined)

Ni2MnSn (best of 5 space groups, final: P4/mmm #123, optimized: 400 steps, cell relaxed, symmetry refined)

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -26.2647 eV; energy change = -1.2213 eV; symmetry: P2/m → P2/m

Crystal structure for FePt generated by GPSK-300 (3-channel reciprocal-space DiT). 2 sites, min distance 2.686A, selected from 10 candidates.

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -119.9370 eV; energy change = -324.9088 eV; symmetry: P6_3/mmc → P1

C14 MgZn2-type P6_3/mmc reference CIF for TiVSi with V on 2d Wyckoff site. 12 atoms, a=4.730 Å, c/a=1.630, γ=120°. Part of the 2d-site discriminator matrix extension: testing V (d³) against the non-monotonic 3d pattern.

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -92.1914 eV; energy change = -0.0514 eV; symmetry: P63/mmc → P63/mmc

Second independent TiCo₂ C14 Laves reference CIF: P6₃/mmc, a=4.728 Å, c/a=1.6319, 12 atoms, Ti at 4f, Co at 2a+6h. Slight lattice perturbation from replication1 (a=4.73) to test robustness.

Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -65.7600 eV; energy change = -0.5076 eV; symmetry: P63/mmc → P63/mmc

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -81.7247 eV; energy change = -28.7504 eV; symmetry: P6_3/mmc → P1

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -87.2360 eV; energy change = -26.8694 eV; symmetry: P6_3/mmc → Pm

TiNiSi C14 MgZn₂-type reference structure with Ti on 4f, Si on 6h, Ni on 2d. P6₃/mmc, a=4.73 Å, c=7.72 Å, γ=120°, c/a≈1.630. 12 atoms (Ti₄Ni₂Si₆).

TiMnSi C14 MgZn₂-type reference structure with Ti on 4f, Si on 6h, Mn on 2d. P6₃/mmc, a=4.73 Å, c=7.72 Å, γ=120°, c/a≈1.630. 12 atoms (Ti₄Mn₂Si₆).

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -92.1914 eV; energy change = -0.0553 eV; symmetry: P63/mmc → P63/mmc

Properly constructed C14 TiCo₂ reference structure: P6₃/mmc (#194), a=4.73 Å, c/a=1.6321, 12 atoms (Ti₄Co₈). Ti at 4f, Co at 2a + 6h. Min bond distance 2.318 Å.

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -88.5858 eV; energy change = -80.9152 eV; symmetry: P6_3/mmc → P3